3-methyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]urea

• ChemBase ID: 192706
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: N1(C(=O)CCC1)CCNC(=O)NC
• Canonical SMILES: CNC(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C8H15N3O2/c1-9-8(13)10-4-6-11-5-2-3-7(11)12/h2-6H2,1H3,(H2,9,10,13)
• InChIKey: RHLDHAUSBAYWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-methyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]urea

Database IDs

• PubChem SID: 164248616
• PubChem CID: 655916

CALCULATED PROPERTIES

• Acid pKa: 15.165548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4439402
• LogD (pH = 7.4): -1.4439399
• Log P: -1.4439399
• Molar Refractivity: 48.1216 cm^3
• Polarizability: 18.356083 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds